Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9770366 | Journal of Molecular Structure | 2005 | 8 Pages |
Abstract
Multiple negative ion states account for three different positive electron affinities, Ea of c-C4F8 reported in the literature. From published data and a kinetic model the following are obtained: anion neutral partition function ratios; Log[Qan(0)]=â3.2(3), Log[Qan(1)]=0.0(3) and Log[Qan(2)]=0.0(3); electron affinities Ea(0)=1.05(8), Ea(1)=0.66(3) and Ea(2)=0.50(5)Â eV; activation energies for electron attachment E1(0)=0.25(2), E1(1)=0.02(2) and E1(2)=0.00Â eV. The electron affinities correspond to the lowest unoccupied molecular orbitals A2u=â0.75Â eV and two degenerate Eu â0.42Â eV. Semi-empirical multiconfiguration configuration interaction calculations using the CURES-EC procedure support the Ea. Bond dissociation energies, frequencies and internuclear distances are calculated for the neutral and the anions. Herschbach ionic Morse person empirical curves are calculated with these values and electron impact data.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Edward C.M. Chen, Edward S. Chen,